3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

C18H14ClN3O2S — CID 73441928

IUPAC3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCCc1cc2c(OCc3cc(-c4ccc(Cl)cc4)no3)ncnc2s1
InChIInChI=1S/C18H14ClN3O2S/c1-2-14-8-15-17(20-10-21-18(15)25-14)23-9-13-7-16(22-24-13)11-3-5-12(19)6-4-11/h3-8,10H,2,9H2,1H3
InChIKeyNWHNDGFIUGKNAI-UHFFFAOYSA-N
MW371.85 g/mol
LogP5.14
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (PubChem CID 73441928) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
PubChem CID73441928
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCCc1cc2c(OCc3cc(-c4ccc(Cl)cc4)no3)ncnc2s1
InChIInChI=1S/C18H14ClN3O2S/c1-2-14-8-15-17(20-10-21-18(15)25-14)23-9-13-7-16(22-24-13)11-3-5-12(19)6-4-11/h3-8,10H,2,9H2,1H3
InChIKeyNWHNDGFIUGKNAI-UHFFFAOYSA-N
XLogP5.14
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole (CID 73441928) is 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is CCc1cc2c(OCc3cc(-c4ccc(Cl)cc4)no3)ncnc2s1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The InChIKey is NWHNDGFIUGKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-2-14-8-15-17(20-10-21-18(15)25-14)23-9-13-7-16(22-24-13)11-3-5-12(19)6-4-11/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole has a molecular weight of 371.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 73441928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).